ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate

C22H27ClN2O4 — CID 24817342

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2c(CC)noc2C)C1
InChIInChI=1S/C22H27ClN2O4/c1-4-18-19(15(3)29-24-18)20(26)25-11-7-10-22(14-25,21(27)28-5-2)13-16-8-6-9-17(23)12-16/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3
InChIKeyWXMFXSXIAXGPKV-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.23
Rot. Bonds6

About ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 24817342) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID24817342
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2c(CC)noc2C)C1
InChIInChI=1S/C22H27ClN2O4/c1-4-18-19(15(3)29-24-18)20(26)25-11-7-10-22(14-25,21(27)28-5-2)13-16-8-6-9-17(23)12-16/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3
InChIKeyWXMFXSXIAXGPKV-UHFFFAOYSA-N
XLogP4.23
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate (CID 24817342) is ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2c(CC)noc2C)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is WXMFXSXIAXGPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-4-18-19(15(3)29-24-18)20(26)25-11-7-10-22(14-25,21(27)28-5-2)13-16-8-6-9-17(23)12-16/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 24817342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).